1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one

C91H120N10O6S2 — CID 159096271

About 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one

1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one (PubChem CID 159096271) has the molecular formula C91H120N10O6S2 and a molecular weight of 1514.16 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one
• PubChem CID: 159096271
• Molecular Formula: C91H120N10O6S2
• Molecular Weight: 1514.16 g/mol
• Exact Mass: 1512.88
• IUPAC Name: 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one
• SMILES: C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O
• InChI: InChI=1S/2C10H13N.C9H15NO.4C9H11NO.2C9H11NS.C8H13NO/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7(9)10/h1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;4,6H,5,7H2,1-3H3;6*1,6H,2-4H3;4-5H,6H2,1-3H3
• InChIKey: KCRZTGFPKXOBOW-UHFFFAOYSA-N
• XLogP: 19.86
• TPSA: 195.24 Ų
• H-Bond Acceptors: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1514.16
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one (CID 159096271) is 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one.

What is the SMILES notation for 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The canonical SMILES for 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one is C#CC1=NC(C(C)(C)C)=CC1.C#CC1=NCC(C(C)(C)C)=C1.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nocc1C(C)(C)C.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.

What is the InChIKey of 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

The InChIKey is KCRZTGFPKXOBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.C9H15NO.4C9H11NO.2C9H11NS.C8H13NO/c1-5-9-6-8(7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7(9)10/h1,6H,7H2,2-4H3;1,7H,6H2,2-4H3;4,6H,5,7H2,1-3H3;6*1,6H,2-4H3;4-5H,6H2,1-3H3.

What are the key properties of 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one?

1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one has a molecular weight of 1514.16 g/mol, XLogP of 19.86, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,3-dihydropyridin-6-one;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;5-tert-butyl-3-ethynyl-1,2-oxazole;3-tert-butyl-5-ethynyl-2H-pyrrole;5-tert-butyl-2-ethynyl-3H-pyrrole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-tert-butyl-2H-pyrrol-5-one is sourced from PubChem (CID 159096271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).